CID 139329997

Schembl21177279

Structural Information

Molecular Formula
C9H6FNO3
SMILES
C#CCOC1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6FNO3/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h1,3-4,6H,5H2
InChIKey
RDFZDERNLUNSEH-UHFFFAOYSA-N
Compound name
1-fluoro-2-nitro-4-prop-2-ynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

195.03317 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04045 140.5
[M+Na]+ 218.02239 150.9
[M-H]- 194.02589 141.7
[M+NH4]+ 213.06699 157.0
[M+K]+ 233.99633 144.0
[M+H-H2O]+ 178.03043 132.1
[M+HCOO]- 240.03137 159.4
[M+CH3COO]- 254.04702 186.5
[M+Na-2H]- 216.00784 146.0
[M]+ 195.03262 134.3
[M]- 195.03372 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe